Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -115.665412 |
Energy at 298.15K | |
HF Energy | -115.536992 |
Nuclear repulsion energy | 40.284808 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3854 | 3677 | 25.36 | 73.73 | 0.26 | 0.42 |
2 | A' | 3158 | 3013 | 28.53 | 70.14 | 0.53 | 0.69 |
3 | A' | 3028 | 2889 | 59.54 | 149.17 | 0.05 | 0.09 |
4 | A' | 1525 | 1455 | 4.76 | 14.08 | 0.72 | 0.83 |
5 | A' | 1507 | 1438 | 6.71 | 6.11 | 0.67 | 0.80 |
6 | A' | 1377 | 1314 | 20.16 | 3.42 | 0.74 | 0.85 |
7 | A' | 1087 | 1037 | 3.22 | 6.82 | 0.46 | 0.63 |
8 | A' | 1052 | 1004 | 120.15 | 2.87 | 0.36 | 0.53 |
9 | A" | 3081 | 2940 | 65.37 | 69.66 | 0.75 | 0.86 |
10 | A" | 1508 | 1439 | 1.96 | 16.22 | 0.75 | 0.86 |
11 | A" | 1186 | 1132 | 0.48 | 6.80 | 0.75 | 0.86 |
12 | A" | 321 | 307 | 134.26 | 2.29 | 0.75 | 0.86 |
A | B | C |
---|---|---|
4.29178 | 0.82520 | 0.79639 |
Point Group is Cs